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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH3_M06-2X_6-311+G(d,p)__hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_M06-2X_6-311+G(d,p)__sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	6-311+G(d,p); def2-TZVP/C; def2/J	-39.82097485; Eh
15-Jul-2025	CH3_M062X_aug-cc-pVDZ__opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH3_M062X_aug-cc-pVDZ__hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_M062X_aug-cc-pVDZ__sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; def2-TZVP/C; def2/J	-39.81078788; Eh
15-Jul-2025	CH3_PWPB95_def2-QZVP__opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH3_PWPB95_def2-QZVP__hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_PWPB95_def2-QZVP__sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.77239564; Eh
15-Jul-2025	CH3_revDSD-PBEP86-D3BJ_2021_def2-QZVP__sp	Mulks, Florian	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.68462450124762; Eh
15-Jul-2025	CH3_revDSD-PBEP86-D4_2021_def2-QZVP__opt	Mulks, Florian	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	-	-39.71025707046534; Eh

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